Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Henry J. Castejon"'
Autor:
Henry J. Castejón
Publikováno v:
Liquids, Vol 4, Iss 1, Pp 95-106 (2024)
Molecular dynamics simulations have been used to investigate the structural changes in confined liquids. The density distribution functions for weakly and strongly interacting liquids were determined and compared to those of a non-interacting system
Externí odkaz:
https://doaj.org/article/30f6b1140cea4aaf9149dfb63c401c05
Publikováno v:
The Journal of Physical Chemistry B. 118:3661-3668
A phenomenological study of the surface-wetting and tribological properties of various ionic liquids was conducted using molecular dynamics simulations. The surface-wetting capabilities of the liquids were studied by simulating the morphological tran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07b78414daa7a31accea672988175e8d
https://doi.org/10.1021/jp411765f
https://doi.org/10.1021/jp411765f
Autor:
Henry J. Castejon, Caela R. Bernecker
Publikováno v:
Surface Science. 606:1274-1279
Stochastic classical trajectory simulations were used to study the efficiency of the energy exchange at the gas–liquid interface. Self-assembled monolayers (SAM) of long-chain functionalized molecules were used to mimic the liquid surface. Since th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e79c3616a1c5d088694caae83fd9034
https://doi.org/10.1016/j.susc.2012.04.008
https://doi.org/10.1016/j.susc.2012.04.008
Autor:
Henry J. Castejon, Richard J. Lashock
Publikováno v:
Journal of Molecular Liquids. 167:1-4
The mixing of ionic liquids of similar and dissimilar molar volumes was studied using molecular dynamic simulations. Binary mixtures of liquids with similar molar volume have negligible enthalpies of mixing, form regular solutions, and obey the cross
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::25a000cef244cdd206adb676b13d3031
https://doi.org/10.1016/j.molliq.2011.11.015
https://doi.org/10.1016/j.molliq.2011.11.015
Autor:
Henry J. Castejon, William Pierro
Publikováno v:
Surface Science. 602:3515-3522
The internal energy distribution of NO and N2 scattering from a defective surfaces has been studied using classical molecular dynamics. Stochastic trajectory simulations were used to calculate the final rotational excitation, angular distribution and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14f46dde14a505a416ede2c4df36cf87
https://doi.org/10.1016/j.susc.2008.09.022
https://doi.org/10.1016/j.susc.2008.09.022
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 801:1-5
In the present contribution, we performed ab initio calculations at the CCSD(T) level of theory in the framework of the supermolecule approach on the weakly bound CO–Ar van der Waals (vdW) complex in its “near T-shaped” most-stable ground state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6ac6294413bef5b5207855669a5df3f9
https://doi.org/10.1016/j.theochem.2006.08.021
https://doi.org/10.1016/j.theochem.2006.08.021
Autor:
Henry J. Castejon
Publikováno v:
Surface Science. 564:165-172
Classical stochastic trajectory simulations with an empirical Morse potential were employed to study the effect of surface defects on the scattering and trapping of argon on Pt(1 1 1) at both thermal and structural regimes. Angular distribution patte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2342efcb6943644c43900799412f6c31
https://doi.org/10.1016/j.susc.2004.06.176
https://doi.org/10.1016/j.susc.2004.06.176
Publikováno v:
Journal of the American Chemical Society. 123:6092-6097
The reaction of ammonia and pyridine with trimethylsulfonium ion has been studied in gas phase and solution. Density functional theory at the B3LYP/6-31+G level was used to describe the energy changes along the reaction coordinate in the gas phase, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0082184f1a06a47791c94ce7b0eca48
https://doi.org/10.1021/ja0042940
https://doi.org/10.1021/ja0042940
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 539:119-126
In the present contribution we performed ab initio Moller–Plesset perturbation theory to fourth order (MP4) and coupled-cluster CCSD(T) calculations in the framework of the supermolecule approach on the vertical excitation spectra of the weakly bou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cda3e546a0def9adb1204c9d94775182
https://doi.org/10.1016/s0166-1280(00)00779-x
https://doi.org/10.1016/s0166-1280(00)00779-x
Autor:
Kenneth B. Wiberg, Henry J. Castejon
Publikováno v:
Journal of the American Chemical Society. 121:2139-2146
A full quantum mechanical description of the Menshutkin Reaction has been obtained for gas phase and solution by using density functional theory (DFT) and the self-consistent isodensity polarizable...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ccfd3f8acf3a99f9a74b3f883c594abb
https://doi.org/10.1021/ja983736t
https://doi.org/10.1021/ja983736t